cyclopentyl 4-({[(1-ethyl-1H-imidazol-2-yl)methyl](methyl)carbamoyl}amino)benzoate

• ChemBase编号: 553254
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: C(=O)(N(Cc1n(ccn1)CC)C)Nc1ccc(C(=O)OC2CCCC2)cc1
• Canonical SMILES: CCn1ccnc1CN(C(=O)Nc1ccc(cc1)C(=O)OC1CCCC1)C
• InChI: InChI=1S/C20H26N4O3/c1-3-24-13-12-21-18(24)14-23(2)20(26)22-16-10-8-15(9-11-16)19(25)27-17-6-4-5-7-17/h8-13,17H,3-7,14H2,1-2H3,(H,22,26)
• InChIKey: DYKIUTYYDXAMNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: cyclopentyl 4-({[(1-ethyl-1H-imidazol-2-yl)methyl](methyl)carbamoyl}amino)benzoate
• IUPAC传统名: cyclopentyl 4-({[(1-ethylimidazol-2-yl)methyl](methyl)carbamoyl}amino)benzoate
• 别名: cyclopentyl 4-({[[(1-ethyl-1H-imidazol-2-yl)methyl](methyl)amino]carbonyl}amino)benzoate

理论计算性质

JChem

• Acid pKa: 12.625061
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4087548
• LogD (pH = 7.4): 2.9259655
• Log P: 2.9425952
• 摩尔折射率: 104.3693 cm^3
• 极化性: 39.26522 Å^3
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.56
• LOG S: -4.09
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 7